8QFK
Human Carbonic Anhydrase II in complex with (3-((N-(4-sulfamoylbenzyl)methylsulfonamido)methyl)phenyl)glycine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.590, 41.590, 72.480 |
| Unit cell angles | 90.00, 104.52, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.110 |
| Rwork | 0.116 |
| R-free | 0.13970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.148 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.140 |
| High resolution limit [Å] | 1.110 | 1.110 |
| Rmerge | 0.055 | 0.462 |
| Rmeas | 0.060 | 0.557 |
| Number of reflections | 94466 | 5017 |
| <I/σ(I)> | 14.7 | 2.3 |
| Completeness [%] | 96.3 | 69.4 |
| Redundancy | 5.8 | 3.2 |
| CC(1/2) | 0.999 | 0.756 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 50 mM Tris pH 8.0 |
